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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970321
CHEMBL1970321
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18O2S2

Additional synonyms for CHEMBL1970321 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)OC1C2CCC3CC2C4(SCCS4)C13
Standard InChI InChI=1S/C13H18O2S2/c1-7(14)15-12-9-3-2-8-6-10(9)13(11(8)12) ...
Download InChI
Standard InChI Key DREXMYSQNWWJKF-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970321

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.4 270.0748 2.77 1 26.3 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.94 2.94 0 17 0.68

Structural Alerts

There are 2 structural alerts for CHEMBL1970321. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DREXMYSQNWWJKF-UHFFFAOYSA-N
PubChem SID: 511810

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970321



PubChem 380728

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/DREXMYSQNWWJKF-UHFFFAOYSA-N spacer
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